US8853207, Example-10

ID: ALA3644446

PubChem CID: 90684347

Max Phase: Preclinical

Molecular Formula: C21H16N2OS

Molecular Weight: 344.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cccc(Cc2ccc(-c3n[nH]c4c3Cc3sccc3-4)cc2)c1

Standard InChI:  InChI=1S/C21H16N2OS/c24-16-3-1-2-14(11-16)10-13-4-6-15(7-5-13)20-18-12-19-17(8-9-25-19)21(18)23-22-20/h1-9,11,24H,10,12H2,(H,22,23)

Standard InChI Key:  WLPCSWGMHOFCEM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -0.1404   -8.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -8.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427  -10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -9.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -8.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -7.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -6.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -4.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -1.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -7.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 17  1  0
 24 20  2  0
  6 25  2  0
 25  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3644446

   3-[[4-(9-Thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl)phenyl]methyl]phenol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.44

Molecular Weight (Monoisotopic): 344.0983

AlogP: 5.01

#Rotatable Bonds: 3

Polar Surface Area: 48.91

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.96

CX Basic pKa: 3.46

CX LogP: 5.14

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -0.64

References

1.  (2014)  Heterocyclic pyrazole compounds, method for preparing the same and use thereof, 

Source

Source(1):

• BindingDB Database